FMO DATABASE

FMODB ID: PKK3P

Calculation Name: 3HV3-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1h-pyrazol-5-yl]urea

ligand 3-letter code: R49

PDB ID: 3HV3

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20170327

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	R49
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5809420.706324
FMO2-HF: Nuclear repulsion	5668856.142435
FMO2-HF: Total energy	-140564.563888
FMO2-MP2: Total energy	-140975.85304

3D Structure

Snapshot

Ligand structure

R49

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-163.769	-108.369	103.493	-45.756	-113.136	0.016

Interactive mode: IFIE and PIEDA for fragment #347(A:361:R49)

Summations of interaction energy for fragment #347(A:361:R49)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-163.769	-108.369	103.493	-45.756	-113.136	-0.016

Interaction energy analysis for fragmet #347(A:361:R49)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	6	PRO	1	0.860	0.910	18.165	0.061	0.061	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.094	0.061	21.392	-0.066	-0.066	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.011	0.019	15.571	0.068	0.068	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.049	-0.046	16.328	-0.023	-0.023	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.933	0.969	18.117	0.416	0.416	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.055	0.011	15.517	0.111	0.111	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.994	-0.984	17.015	-0.613	-0.613	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.015	-0.010	11.336	0.042	0.042	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.016	-0.006	8.618	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.971	0.998	12.672	1.134	1.134	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.036	-0.022	12.025	-0.162	-0.162	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.045	0.023	14.651	0.125	0.125	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.020	-0.033	7.782	-0.084	-0.084	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.909	-0.955	14.674	-0.288	-0.288	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.012	0.010	12.048	-0.093	-0.093	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.011	0.000	13.987	0.037	0.037	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.885	-0.952	16.306	0.261	0.261	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.819	0.893	13.436	-0.637	-0.637	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.043	-0.027	11.481	0.228	0.228	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.001	0.008	14.439	-0.172	-0.172	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.022	-0.020	13.320	0.131	0.131	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.019	0.012	11.196	0.183	0.183	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.013	-0.009	8.965	-0.462	-0.462	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.009	-0.009	7.225	0.527	0.527	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.018	-0.017	2.492	-2.375	-0.404	2.536	-1.179	-3.327	0.013
26	A	31	GLY	0	-0.008	0.011	2.300	-8.403	-7.189	1.957	-1.367	-1.804	-0.017
27	A	32	SER	0	-0.013	-0.022	4.376	1.000	1.154	0.000	-0.016	-0.138	0.000
28	A	33	GLY	0	0.028	0.017	4.947	-0.429	-0.248	-0.001	-0.016	-0.165	0.000
29	A	34	ALA	0	-0.058	-0.070	5.682	1.119	1.119	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.083	-0.087	3.022	0.568	1.388	0.099	-0.179	-0.740	0.000
31	A	36	GLY	0	0.084	0.011	4.075	-2.487	-2.285	0.001	-0.047	-0.156	0.000
32	A	37	SER	0	-0.060	-0.067	5.667	0.322	0.322	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.040	0.029	2.312	-4.212	-1.098	3.002	-1.471	-4.645	0.015
34	A	39	CYS	0	-0.083	-0.004	5.396	-1.162	-0.989	-0.001	-0.008	-0.163	0.000
35	A	40	ALA	0	0.036	0.029	5.430	1.377	1.377	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.004	0.001	6.642	-1.197	-1.197	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.014	0.001	9.667	0.450	0.450	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.701	-0.822	11.182	0.763	0.763	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.052	-0.050	12.953	-0.071	-0.071	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.914	0.971	15.994	-0.549	-0.549	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.025	-0.031	12.825	0.010	0.010	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.005	0.014	15.064	0.000	0.000	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.003	0.006	9.550	0.134	0.134	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.971	0.986	7.725	-2.588	-2.588	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.006	-0.011	5.986	0.455	0.455	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.010	0.005	2.800	-1.656	0.229	2.374	-1.192	-3.068	0.012
47	A	52	VAL	0	-0.008	-0.008	4.833	-2.595	-2.266	0.000	-0.034	-0.294	0.000
48	A	53	LYS	1	0.876	0.968	2.448	12.366	14.409	4.086	-1.495	-4.635	0.017
49	A	54	LYS	1	0.900	0.963	4.591	0.421	0.549	-0.001	-0.015	-0.112	0.000
50	A	55	LEU	0	0.004	0.053	5.285	-0.305	-0.305	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.066	-0.012	7.562	0.833	0.833	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.909	0.939	9.049	1.567	1.567	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.091	0.057	8.765	0.001	0.001	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.058	0.001	9.773	0.029	0.029	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.023	0.011	12.055	0.228	0.228	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.025	-0.005	11.816	0.116	0.116	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.084	0.038	11.852	-0.135	-0.135	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.017	0.002	8.157	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.057	-0.038	7.436	-0.136	-0.136	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.023	0.013	7.293	-0.313	-0.313	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.899	0.978	7.836	0.465	0.465	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.860	0.938	2.135	2.732	3.634	1.564	-0.500	-1.967	0.008
63	A	68	THR	0	-0.016	-0.006	3.504	-1.142	-0.487	0.033	-0.274	-0.413	-0.002
64	A	69	TYR	0	0.029	0.012	6.006	-0.106	-0.106	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.869	0.927	2.558	-6.995	-4.747	1.129	-0.763	-2.615	0.005
66	A	71	GLU	-1	-0.829	-0.902	1.843	-54.047	-51.555	20.612	-9.071	-14.032	-0.079
67	A	72	LEU	0	-0.025	-0.011	3.411	0.136	-0.789	0.147	1.541	-0.762	0.002
68	A	73	ARG	1	0.985	0.985	6.927	0.589	0.589	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.024	0.034	2.214	-2.391	-0.321	2.858	-0.895	-4.033	0.003
70	A	75	LEU	0	-0.009	-0.001	2.558	-2.945	0.558	1.583	-0.901	-4.185	0.007
71	A	76	LYS	1	0.786	0.876	5.402	0.976	0.976	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.092	-0.085	6.793	0.188	0.188	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.067	0.008	2.253	-0.555	-0.593	2.760	-0.492	-2.229	-0.002
74	A	79	LYS	1	0.922	0.950	5.747	-0.610	-0.610	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.100	0.048	7.493	0.050	0.050	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.820	-0.893	8.672	1.479	1.479	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.025	-0.009	8.638	0.069	0.069	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.025	-0.010	2.821	-0.767	0.113	0.425	-0.197	-1.107	0.000
79	A	84	ILE	0	-0.047	-0.013	2.287	-5.578	-1.706	3.338	-1.733	-5.477	0.015
80	A	85	GLY	0	0.045	0.027	4.474	-0.993	-0.739	-0.001	-0.019	-0.235	0.000
81	A	86	LEU	0	-0.058	-0.042	5.361	-0.062	-0.062	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.035	-0.015	7.325	0.175	0.175	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.838	-0.921	8.755	0.023	0.023	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.013	0.005	8.270	-0.437	-0.437	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.021	0.000	9.944	0.224	0.224	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.009	-0.021	11.813	-0.218	-0.218	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.010	-0.012	14.606	0.107	0.107	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.049	0.005	17.604	0.063	0.063	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.915	0.937	19.627	0.279	0.279	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.002	-0.006	22.067	0.031	0.031	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.053	0.028	18.784	-0.065	-0.065	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.903	-0.960	20.675	-0.486	-0.486	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.922	-0.941	22.049	-0.457	-0.457	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.068	-0.025	13.495	-0.077	-0.077	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.027	-0.038	16.105	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.932	-0.952	13.510	-1.440	-1.440	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.039	0.006	8.440	0.189	0.189	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.012	0.001	8.185	-0.375	-0.375	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.028	0.021	3.320	-0.480	0.100	0.019	-0.096	-0.504	0.000
100	A	105	VAL	0	-0.005	-0.003	5.525	0.749	0.749	0.000	0.000	0.000	0.000
101	A	106	THR	0	0.061	0.028	2.417	-2.730	-0.438	0.519	-0.859	-1.953	-0.004
102	A	107	HIS	0	0.059	0.021	4.626	0.779	1.171	0.000	-0.069	-0.322	0.000
103	A	108	LEU	0	-0.050	-0.018	2.330	-6.637	-2.696	3.501	-2.650	-4.792	-0.003
104	A	109	MET	0	-0.028	-0.021	1.838	-9.545	-17.628	22.444	-5.470	-8.892	0.035
105	A	110	GLY	0	-0.030	-0.006	2.744	-4.383	-2.644	0.481	-0.595	-1.625	-0.010
106	A	111	ALA	0	0.023	0.017	5.212	-0.827	-0.827	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.834	-0.914	7.316	1.064	1.064	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.057	0.011	9.087	-0.376	-0.376	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.056	-0.026	11.719	-0.175	-0.175	0.000	0.000	0.000	0.000
110	A	115	ASN	0	0.052	0.021	8.610	0.216	0.216	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.033	0.031	11.644	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.046	-0.030	14.813	-0.093	-0.093	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.803	0.882	15.131	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.071	-0.015	15.408	-0.082	-0.082	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.037	-0.021	17.350	0.054	0.054	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.913	0.970	20.224	-0.279	-0.279	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.036	-0.007	17.995	0.004	0.004	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.018	0.005	22.222	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.743	-0.884	23.248	0.481	0.481	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.900	-0.942	22.883	0.511	0.511	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.048	0.013	16.930	0.031	0.031	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.019	-0.012	18.678	0.084	0.084	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.004	0.004	18.000	0.081	0.081	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.074	0.046	17.303	0.023	0.023	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.010	-0.005	14.672	0.105	0.105	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.023	-0.036	13.414	0.072	0.072	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.041	-0.025	13.461	0.062	0.062	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.038	0.002	11.706	0.184	0.184	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.052	-0.020	8.223	0.093	0.093	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.006	-0.007	8.757	0.042	0.042	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.805	0.891	10.891	-1.108	-1.108	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.034	0.011	7.155	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.040	-0.029	5.422	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.851	0.890	7.542	-0.737	-0.737	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.049	0.043	5.722	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.014	0.005	2.436	-1.311	-0.292	0.977	-0.287	-1.710	-0.003
137	A	142	HIS	0	-0.105	-0.084	5.747	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.082	-0.024	8.377	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.047	0.026	7.149	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.961	-0.981	9.283	0.673	0.673	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.125	-0.057	3.236	-0.371	0.187	0.077	-0.102	-0.533	0.000
142	A	147	ILE	0	-0.044	-0.026	5.969	-0.177	-0.177	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.033	-0.032	2.584	-1.450	0.174	1.327	-0.634	-2.317	0.000
144	A	149	ARG	1	0.913	0.945	4.161	-1.872	-1.741	0.000	0.003	-0.133	0.000
145	A	150	ASP	-1	-0.820	-0.909	5.938	-0.717	-0.717	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.029	0.030	5.552	-0.251	-0.251	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.831	0.855	7.757	1.247	1.247	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.011	0.009	9.356	0.159	0.159	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.030	0.000	7.928	0.422	0.422	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.036	-0.010	5.370	-1.252	-1.252	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.023	-0.005	5.938	1.038	1.038	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.040	0.021	5.794	-0.349	-0.349	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.002	-0.007	7.848	-0.310	-0.310	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.075	-0.035	9.081	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.946	-1.001	10.348	1.021	1.021	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.886	-0.925	13.011	1.072	1.072	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.117	-0.055	14.046	-0.165	-0.165	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.865	-0.911	11.922	1.787	1.787	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.031	-0.025	8.485	0.317	0.317	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.867	0.932	6.519	-2.958	-2.958	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.023	-0.017	2.647	-0.426	0.096	0.681	-0.177	-1.026	0.000
162	A	167	LEU	0	-0.012	0.006	2.457	-4.941	-0.359	3.108	-2.145	-5.544	0.011
163	A	168	ASP	-1	-0.836	-0.948	1.895	-12.185	-9.468	12.430	-5.249	-9.898	0.023
164	A	169	PHE	0	-0.014	-0.026	2.188	-24.686	-15.325	6.739	-4.653	-11.447	-0.037
165	A	170	GLY	0	-0.004	0.000	2.572	-0.975	-0.492	0.476	-0.087	-0.872	0.000
166	A	171	LEU	0	-0.024	0.039	2.772	-3.311	-1.319	0.883	-0.815	-2.060	-0.010
167	A	172	ALA	0	-0.052	-0.047	2.595	-5.174	-2.450	1.323	-1.535	-2.512	-0.015
168	A	173	ARG	1	0.843	0.919	3.867	1.017	1.459	0.008	0.001	-0.451	0.000
169	A	174	HIS	0	0.023	0.012	6.600	0.146	0.146	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.061	-0.029	7.535	0.091	0.091	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.793	-0.876	6.409	-2.367	-2.367	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.740	-0.818	5.770	-2.727	-2.727	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.760	-0.864	4.543	-8.185	-7.928	0.000	-0.014	-0.243	0.000
174	A	179	MET	0	-0.032	-0.014	6.740	0.456	0.456	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.032	-0.013	10.054	0.146	0.146	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.033	0.007	11.416	-0.158	-0.158	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.043	-0.014	12.405	0.221	0.221	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.004	0.008	13.275	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.012	0.004	14.442	-0.167	-0.167	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.052	-0.007	11.084	0.154	0.154	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.842	0.893	13.872	0.657	0.657	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.014	-0.019	16.550	0.056	0.056	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.025	-0.056	12.797	0.022	0.022	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.820	0.924	9.684	0.206	0.206	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.035	0.023	13.946	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.005	0.005	15.906	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.729	-0.871	16.384	0.244	0.244	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.007	0.000	12.169	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.068	-0.015	16.565	-0.090	-0.090	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.059	-0.031	19.442	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.072	-0.034	18.885	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.012	-0.002	18.131	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.035	-0.009	17.765	0.002	0.002	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.002	0.007	16.570	0.048	0.048	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.044	0.006	10.823	0.044	0.044	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.054	0.037	13.651	0.111	0.111	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.127	0.038	9.488	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.017	0.000	10.592	0.066	0.066	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.032	-0.015	9.939	-0.064	-0.064	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.711	-0.827	6.843	1.487	1.487	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.006	0.002	10.125	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.010	0.010	13.189	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.014	-0.025	10.822	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.009	0.011	10.694	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.059	0.028	13.002	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.096	-0.044	15.272	-0.063	-0.063	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.011	-0.003	10.836	-0.062	-0.062	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.027	0.022	15.123	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.017	0.008	17.457	-0.027	-0.027	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.808	-0.834	17.614	0.053	0.053	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.013	-0.012	15.428	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.017	0.018	19.661	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.090	-0.057	22.813	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.002	0.001	22.443	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.893	0.946	23.216	-0.111	-0.111	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.003	0.007	19.193	0.025	0.025	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.037	0.027	20.264	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.008	-0.011	19.828	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.016	0.008	21.051	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.028	0.017	21.950	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.076	-0.050	22.471	-0.067	-0.067	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.851	-0.932	21.919	-0.326	-0.326	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.093	0.009	17.314	0.044	0.044	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.016	0.007	22.415	0.045	0.045	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.830	-0.900	25.454	-0.149	-0.149	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.014	0.009	19.580	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.025	0.003	21.848	0.040	0.040	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.920	0.979	24.238	0.148	0.148	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.029	-0.025	24.530	0.028	0.028	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.036	0.025	19.917	0.023	0.023	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.028	-0.018	24.337	0.025	0.025	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.903	0.972	27.268	0.026	0.026	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.008	-0.006	24.163	0.002	0.002	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.009	-0.005	23.513	0.011	0.011	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.027	0.021	26.982	0.007	0.007	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.035	-0.027	28.288	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.012	-0.003	26.998	0.009	0.009	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.069	0.052	29.340	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.019	-0.002	31.386	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.970	-0.984	29.144	0.143	0.143	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.033	0.016	24.482	0.003	0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.016	-0.016	28.024	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.867	0.931	30.265	-0.083	-0.083	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.782	0.882	24.668	-0.194	-0.194	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.062	-0.013	25.716	0.007	0.007	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.002	-0.002	25.269	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.040	0.050	26.132	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.859	-0.944	27.830	-0.035	-0.035	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.005	-0.006	29.009	0.005	0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.025	-0.005	26.159	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.956	0.977	28.157	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.016	-0.009	30.578	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.037	0.020	28.083	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.001	-0.012	26.902	0.002	0.002	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.036	-0.033	30.935	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.051	-0.013	34.175	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.069	-0.013	29.782	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.019	-0.002	34.489	0.007	0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.011	-0.023	34.654	0.008	0.008	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.005	0.007	32.031	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.003	0.009	33.082	0.007	0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.812	0.859	27.888	-0.176	-0.176	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.044	0.006	29.283	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.004	0.001	30.510	0.026	0.026	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.087	0.023	23.492	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.041	0.031	28.898	0.003	0.003	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.081	-0.044	31.187	0.001	0.001	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.024	-0.003	27.666	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.039	-0.020	23.659	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.006	-0.006	28.463	0.015	0.015	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.017	-0.012	30.938	0.000	0.000	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.031	0.003	26.363	0.016	0.016	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.049	0.018	26.361	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.038	0.004	27.160	0.007	0.007	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.026	0.008	25.663	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.047	0.028	22.984	0.017	0.017	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.025	-0.020	23.099	0.004	0.004	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.832	-0.891	25.192	0.299	0.299	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.016	0.014	18.089	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.022	-0.007	19.522	0.005	0.005	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.801	-0.869	21.708	0.187	0.187	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.846	0.924	21.710	-0.325	-0.325	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.009	0.006	15.421	0.011	0.011	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.056	-0.019	18.437	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.011	0.015	20.710	-0.046	-0.046	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.018	-0.004	20.769	0.016	0.016	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.815	-0.898	21.472	0.214	0.214	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.063	0.026	17.208	0.008	0.008	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.911	-0.948	18.645	0.291	0.291	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.841	0.914	21.031	-0.219	-0.219	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.735	0.868	15.757	-0.358	-0.358	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.004	0.022	17.327	0.008	0.008	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.036	0.002	15.077	0.046	0.046	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.072	0.022	11.490	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.020	-0.002	13.556	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.001	0.001	15.849	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.019	-0.019	15.641	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.011	0.002	13.608	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.039	0.037	17.510	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.119	-0.065	20.482	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.029	0.001	22.377	0.018	0.018	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.094	-0.064	19.896	0.011	0.011	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.013	0.005	17.263	0.022	0.022	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.019	-0.011	21.314	0.022	0.022	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.093	-0.045	23.323	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.028	-0.025	19.047	0.018	0.018	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.084	-0.047	19.201	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.786	-0.888	19.474	0.540	0.540	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.085	-0.037	19.606	0.032	0.032	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.966	-0.978	20.351	0.460	0.460	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.922	-0.962	17.809	0.850	0.850	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.797	-0.859	14.893	0.786	0.786	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.019	0.044	12.593	-0.046	-0.046	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.046	-0.032	11.642	0.060	0.060	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.014	-0.016	8.350	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.931	-0.961	10.431	0.473	0.473	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.029	-0.005	10.612	0.074	0.074	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.022	-0.038	6.935	-0.066	-0.066	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.836	-0.897	10.477	0.189	0.189	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.043	0.017	7.562	-0.184	-0.184	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.042	-0.023	10.452	-0.112	-0.112	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.069	0.045	11.192	-0.114	-0.114	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.809	-0.881	6.524	0.427	0.427	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.089	-0.077	8.925	-0.077	-0.077	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.881	0.933	11.111	0.330	0.330	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.903	-0.955	13.361	-0.411	-0.411	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.029	-0.016	13.900	0.038	0.038	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.006	-0.016	16.124	-0.068	-0.068	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.025	-0.014	14.160	-0.040	-0.040	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.875	-0.946	15.349	-0.726	-0.726	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.841	-0.919	16.851	-0.450	-0.450	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.042	-0.021	10.662	-0.039	-0.039	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.893	0.979	12.716	0.870	0.870	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.014	-0.001	14.629	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.016	0.011	12.967	0.028	0.028	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.043	-0.035	10.168	-0.112	-0.112	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.021	0.001	12.314	-0.029	-0.029	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.837	-0.919	15.778	-0.435	-0.435	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.938	-0.942	10.805	-0.439	-0.439	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.016	-0.018	12.091	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.059	-0.013	14.232	0.131	0.131	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.055	-0.041	16.256	0.088	0.088	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.004	11.287	0.028	0.028	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.021	-0.008	15.149	0.051	0.051	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.073	-0.044	14.247	0.022	0.022	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.937	-0.949	12.317	0.656	0.656	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:R49)